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{
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{
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{
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"structure_string": "Cr2 Co2 N4\n1.0\n2.755165 0.000000 0.000000\n-1.377583 2.385884 0.000000\n0.000000 0.000000 9.879506\nCr Co N\n2 2 4\ndirect\n0.333376 0.666752 0.250000 Cr\n0.666624 0.333248 0.750000 Cr\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.666693 0.333386 0.126143 N\n0.333307 0.666614 0.873857 N\n0.333307 0.666614 0.626143 N\n0.666693 0.333386 0.373857 N\n",
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{
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{
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"structure_string": "Cr2 Co2 H30 N10 Cl2 O16\n1.0\n4.331079 -6.488182 0.000000\n4.331079 6.488182 0.000000\n0.000000 0.000000 10.268163\nCr Co H N Cl O\n2 2 30 10 2 16\ndirect\n0.354321 0.645679 0.751729 Cr\n0.645679 0.354321 0.251729 Cr\n0.624159 0.375841 0.765084 Co\n0.375841 0.624159 0.265084 Co\n0.822840 0.635873 0.624706 H\n0.177160 0.364127 0.124706 H\n0.635873 0.822840 0.124706 H\n0.364127 0.177160 0.624706 H\n0.914397 0.276089 0.826516 H\n0.085603 0.723911 0.326516 H\n0.276089 0.914397 0.326516 H\n0.723911 0.085603 0.826516 H\n0.769467 0.230533 0.949447 H\n0.230533 0.769467 0.449447 H\n0.893352 0.627258 0.884642 H\n0.106648 0.372742 0.384642 H\n0.627258 0.893352 0.384642 H\n0.372742 0.106648 0.884642 H\n0.719302 0.540756 0.987169 H\n0.280698 0.459244 0.487169 H\n0.540756 0.719302 0.487169 H\n0.459244 0.280698 0.987169 H\n0.810436 0.445110 0.547576 H\n0.189564 0.554890 0.047576 H\n0.445110 0.810436 0.047576 H\n0.554890 0.189564 0.547576 H\n0.955043 0.524691 0.672096 H\n0.044957 0.475309 0.172096 H\n0.524691 0.955043 0.172096 H\n0.475309 0.044957 0.672096 H\n0.713977 0.690963 0.873474 H\n0.286023 0.309037 0.373474 H\n0.690963 0.713977 0.373474 H\n0.309037 0.286023 0.873474 H\n0.751403 0.580065 0.891851 N\n0.248597 0.419935 0.391851 N\n0.580065 0.751403 0.391851 N\n0.419935 0.248597 0.891851 N\n0.775544 0.224456 0.849182 N\n0.224456 0.775544 0.349182 N\n0.824906 0.505838 0.638105 N\n0.175094 0.494162 0.138105 N\n0.505838 0.824906 0.138105 N\n0.494162 0.175094 0.638105 N\n0.953315 0.046685 0.574975 Cl\n0.046685 0.953315 0.074975 Cl\n0.959786 0.040214 0.985477 O\n0.040214 0.959786 0.485477 O\n0.476598 0.523402 0.689614 O\n0.523402 0.476598 0.189614 O\n0.856360 0.143640 0.500142 O\n0.143640 0.856360 0.000142 O\n0.727651 0.272349 0.127907 O\n0.272349 0.727651 0.627907 O\n0.181092 0.508176 0.843410 O\n0.818908 0.491824 0.343410 O\n0.508176 0.181092 0.343410 O\n0.491824 0.818908 0.843410 O\n0.095355 0.181706 0.656676 O\n0.904645 0.818294 0.156676 O\n0.181706 0.095355 0.156676 O\n0.818294 0.904645 0.656676 O\n",
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"formula_full": "Cr2 Co2 H30 N10 Cl2 O16",
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{
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"structure_string": "Cr2 Co2 Ge2\n1.0\n2.050256 -3.551147 0.000000\n2.050256 3.551147 0.000000\n0.000000 0.000000 5.104178\nCr Co Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.666667 0.333333 0.250000 Ge\n0.333333 0.666667 0.750000 Ge\n",
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{
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{
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"chemical_system": "Co-Cr-Te",
"density": 7.042863038494403,
"density_atomic": 0.04409335966024296,
"volume": 158.7540630593316,
"volume_molar": 13.657704485217302,
"formula_full": "Cr2 Co1 Te4",
"formula_reduced": "Cr2CoTe4",
"formula_anonymous": "AB2C4",
"energy": -41.729620950000005,
"energy_per_atom": -5.961374421428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.04162095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1384857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.765000Z",
"spacegroup": 12
},
{
"id": "mp-1399607",
"created_at": "2022-09-04T14:42:15.717827Z",
"structure_string": "Cr2 Co1 Se4\n1.0\n4.943340 0.000000 0.000000\n-0.790010 5.038443 0.000000\n-1.860291 -2.617595 5.587115\nCr Co Se\n2 1 4\ndirect\n0.387558 0.123753 0.235730 Cr\n0.612442 0.876247 0.764270 Cr\n0.000000 0.000000 0.000000 Co\n0.869066 0.178455 0.307353 Se\n0.497478 0.327780 0.803410 Se\n0.502522 0.672220 0.196590 Se\n0.130934 0.821545 0.692647 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cr",
"Co",
"Se"
],
"chemical_system": "Co-Cr-Se",
"density": 5.713041875396101,
"density_atomic": 0.05030296654441675,
"volume": 139.1568028859512,
"volume_molar": 11.971740781296749,
"formula_full": "Cr2 Co1 Se4",
"formula_reduced": "Cr2CoSe4",
"formula_anonymous": "AB2C4",
"energy": -37.07758658,
"energy_per_atom": -5.296798082857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.18958658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1322128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.562000Z",
"spacegroup": 2
}
]
}